MetabolExpert

Customer Benefits

MetabolExpert is an ideal program for a quick prediction of the metabolic fate of a compound in the drug discovery process or during the dispositional research phase. It also helps the analysis of metabolic experiments.

Brief Description

CompuDrug's MetabolExpert is a unique tool for initial estimation of the structural formula of metabolites, which might be formed by a substance in humans, animals or in plants. MetabolExpert is a rule-based system with open architecture, in other words, the chemists, metabolism researchers, drug disposition experts and environmental managers can understand, expand, modify or optimize the data on which the metabolic structural estimation relies. The input of the structural transformation is facilitated by an easy-to-use graphical interface, and the metabolic tree graph is displayed in a way that is especially suitable for reporting.

Features at a Glance

Predicts the most common metabolic pathways in animals, plants or through photodegradation

Metabolites are collected in compound databases

Results are presented in metabolic tree format (reporting viewing)

Graphical interface for editing transformation rules

Open knowledge bases - user can add own rules

Exporting results to SDF and RDF format

Graphical highlighting empasizes the essence of metabolic reactions that occurred

MetabolExpert upgrade

The knowledge base of the MetabolExpert module of Pallas has been extended with new metabolic reactions. The extension includes a set of special metabolic reactions collected from the scientific literature focusing on the metabolisms of toxic and drug-like organic compounds. Thanks to the inserted reactions, the new version of MetabolExpert will manage a series of special metabolisms, including ring opening and closing reactions.

MetabolExpert is operating under Windows/Linux computing platforms.

If you need more information about our product, please e-mail CompuDrug International at abc@compudrug.com